[4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol

C23H30F3N3O4S2 — CID 123275202

IUPAC[4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol
SMILESCC(c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2CN2CCOC(CO)C2)cc1)C(F)(F)F
InChIInChI=1S/C23H30F3N3O4S2/c1-17(23(24,25)26)18-4-6-19(7-5-18)29-9-8-28(35(31,32)22-3-2-12-34-22)14-20(29)13-27-10-11-33-21(15-27)16-30/h2-7,12,17,20-21,30H,8-11,13-16H2,1H3
InChIKeyFTGQMXNPEOMSOO-UHFFFAOYSA-N
MW533.64 g/mol
LogP2.99
Rot. Bonds7

About [4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol

[4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol (PubChem CID 123275202) has the molecular formula C23H30F3N3O4S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is [4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol
PubChem CID123275202
Molecular FormulaC23H30F3N3O4S2
Molecular Weight533.64 g/mol
Exact Mass533.16
IUPAC Name[4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol
SMILESCC(c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2CN2CCOC(CO)C2)cc1)C(F)(F)F
InChIInChI=1S/C23H30F3N3O4S2/c1-17(23(24,25)26)18-4-6-19(7-5-18)29-9-8-28(35(31,32)22-3-2-12-34-22)14-20(29)13-27-10-11-33-21(15-27)16-30/h2-7,12,17,20-21,30H,8-11,13-16H2,1H3
InChIKeyFTGQMXNPEOMSOO-UHFFFAOYSA-N
XLogP2.99
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66582683
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582939
1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582743
1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one
CID 66582674
2-[4-[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 77148383
1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol
CID 87058566
(2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582744
2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582451
4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
CID 66582962
(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol
CID 70659490
2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659403
(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582389

Frequently Asked Questions

What is the IUPAC name of [4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol?
The IUPAC name of [4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol (CID 123275202) is [4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol.
What is the SMILES notation for [4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol?
The canonical SMILES for [4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol is CC(c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2CN2CCOC(CO)C2)cc1)C(F)(F)F.
What is the InChIKey of [4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol?
The InChIKey is FTGQMXNPEOMSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O4S2/c1-17(23(24,25)26)18-4-6-19(7-5-18)29-9-8-28(35(31,32)22-3-2-12-34-22)14-20(29)13-27-10-11-33-21(15-27)16-30/h2-7,12,17,20-21,30H,8-11,13-16H2,1H3.
What are the key properties of [4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol?
[4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol has a molecular weight of 533.64 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol is sourced from PubChem (CID 123275202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).